5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-1,3,4-oxadiazole-2-thione

C19H23N3O3S2 — CID 9236108

IUPAC5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-1,3,4-oxadiazole-2-thione
SMILESO=S1(=O)CC[C@@H](Cc2nn(CN3CC=C(c4ccccc4)CC3)c(=S)o2)C1
InChIInChI=1S/C19H23N3O3S2/c23-27(24)11-8-15(13-27)12-18-20-22(19(26)25-18)14-21-9-6-17(7-10-21)16-4-2-1-3-5-16/h1-6,15H,7-14H2/t15-/m0/s1
InChIKeyJWLOIGHCVKFJLA-HNNXBMFYSA-N
MW405.55 g/mol
LogP2.93
Rot. Bonds5

About 5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-1,3,4-oxadiazole-2-thione

5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-1,3,4-oxadiazole-2-thione (PubChem CID 9236108) has the molecular formula C19H23N3O3S2 and a molecular weight of 405.55 g/mol. Its IUPAC name is 5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-1,3,4-oxadiazole-2-thione
PubChem CID9236108
Molecular FormulaC19H23N3O3S2
Molecular Weight405.55 g/mol
Exact Mass405.12
IUPAC Name5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-1,3,4-oxadiazole-2-thione
SMILESO=S1(=O)CC[C@@H](Cc2nn(CN3CC=C(c4ccccc4)CC3)c(=S)o2)C1
InChIInChI=1S/C19H23N3O3S2/c23-27(24)11-8-15(13-27)12-18-20-22(19(26)25-18)14-21-9-6-17(7-10-21)16-4-2-1-3-5-16/h1-6,15H,7-14H2/t15-/m0/s1
InChIKeyJWLOIGHCVKFJLA-HNNXBMFYSA-N
XLogP2.93
TPSA68.34 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.55
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3-[(4-methylpiperidin-1-yl)methyl]-1,3,4-oxadiazole-2-thione
CID 9193597
5-(1,1-dioxothiolan-3-yl)-4-methyl-2-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-1,2,4-triazole-3-thione
CID 84959811
3-[[benzyl(ethyl)amino]methyl]-5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-1,3,4-oxadiazole-2-thione
CID 9193898
[5-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl-[(4-methoxyphenyl)methyl]-methylazanium
CID 9239363
3-[(4-benzylpiperidin-1-yl)methyl]-5-[(3S)-1,1-dioxothiolan-3-yl]-1,3,4-oxadiazole-2-thione
CID 9193466
cyclopropyl-[[5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]-[(4-fluorophenyl)methyl]azanium
CID 9285935
5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-4-methyl-2-[(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)methyl]-1,2,4-triazole-3-thione
CID 9236175
4-methyl-2-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-5-pyridin-3-yl-1,2,4-triazole-3-thione
CID 17440940
4-[2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]cyclohexan-1-one
CID 15101112
N,N,3,5-tetramethyl-1-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]pyrazole-4-sulfonamide
CID 9235992
N-[(3S)-1,1-dioxothiolan-3-yl]-N-[[(2R)-oxolan-2-yl]methyl]-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)acetamide
CID 51723942
N-[(3S)-1,1-dioxothiolan-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)acetamide
CID 124740906

Frequently Asked Questions

What is the IUPAC name of 5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-1,3,4-oxadiazole-2-thione?
The IUPAC name of 5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-1,3,4-oxadiazole-2-thione (CID 9236108) is 5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-1,3,4-oxadiazole-2-thione is O=S1(=O)CC[C@@H](Cc2nn(CN3CC=C(c4ccccc4)CC3)c(=S)o2)C1.
What is the InChIKey of 5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-1,3,4-oxadiazole-2-thione?
The InChIKey is JWLOIGHCVKFJLA-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H23N3O3S2/c23-27(24)11-8-15(13-27)12-18-20-22(19(26)25-18)14-21-9-6-17(7-10-21)16-4-2-1-3-5-16/h1-6,15H,7-14H2/t15-/m0/s1.
What are the key properties of 5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-1,3,4-oxadiazole-2-thione?
5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-1,3,4-oxadiazole-2-thione has a molecular weight of 405.55 g/mol, XLogP of 2.93, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 9236108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).